1-methyl-4-{5-[2-(methylsulfamoyl)ethyl]-1H-indol-3-yl}pyridin-1-ium chloride

• ChemBase ID: 173970
• Molecular Formular: C17H20ClN3O2S
• Molecular Mass: 365.8776
• Monoisotopic Mass: 365.09647558
• SMILES: c1c(cc2c(c1)[nH]cc2c1cc[n+](cc1)C)CCS(=O)(=O)NC.[Cl-]
• Canonical SMILES: CNS(=O)(=O)CCc1ccc2c(c1)c(c[nH]2)c1cc[n+](cc1)C.[Cl-]
• InChI: InChI=1S/C17H19N3O2S.ClH/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14;/h3-6,8-9,11-12,18H,7,10H2,1-2H3;1H
• InChIKey: WOKPEBZDZSMBDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{5-[2-(methylsulfamoyl)ethyl]-1H-indol-3-yl}pyridin-1-ium chloride
• IUPAC Traditional name: 1-methyl-4-{5-[2-(methylsulfamoyl)ethyl]-1H-indol-3-yl}pyridin-1-ium chloride
• Synonyms: 1-Methyl-4-[5-(2-methylsulfamoylethyl)-1H-indol-3-yl]pyridinium Chloride(Naratriptan Impurity)

Database IDs

• PubChem SID: 164229880
• PubChem CID: 71750454

CALCULATED PROPERTIES

• Acid pKa: 11.544776
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.5613036
• LogD (pH = 7.4): -2.5613308
• Log P: -2.5613034
• Molar Refractivity: 92.6762 cm^3
• Polarizability: 38.451435 Å^3
• Polar Surface Area: 65.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M321050

Naratriptan (N378730) impurity.